N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide

C12H18FNO4S — CID 81074458

IUPACN-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(CO)ccc1F
InChIInChI=1S/C12H18FNO4S/c1-3-18-7-6-14(2)19(16,17)12-8-10(9-15)4-5-11(12)13/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyGGARBJXUCATIMF-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.98
Rot. Bonds7

About N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide

N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide (PubChem CID 81074458) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
PubChem CID81074458
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(CO)ccc1F
InChIInChI=1S/C12H18FNO4S/c1-3-18-7-6-14(2)19(16,17)12-8-10(9-15)4-5-11(12)13/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyGGARBJXUCATIMF-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(Morpholine-4-sulfonyl)phenyl]methanol
CID 2452209
2-(hydroxymethyl)-N,N-dimethylbenzene-1-sulfonamide
CID 14006032
N,N-diethyl-3-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]benzenesulfonamide
CID 294258
N,N-diethyl-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 23857041
Bis(2-hydroxyethyl)[(4-fluoro-3-methylphenyl)sulfonyl]amine
CID 24319584
4-{[3-(Methoxymethyl)phenyl]sulfonyl}morpholine
CID 60181998
2-fluoro-5-(hydroxymethyl)-N-(propan-2-yl)benzene-1-sulfonamide
CID 65742192
4-(hydroxymethyl)-N,N-dipropylbenzenesulfonamide
CID 3027298
2-fluoro-5-(hydroxymethyl)-N,N-dimethylbenzenesulfonamide
CID 11075313
4-Fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 59531847
4-(hydroxymethyl)-N,N-dimethylbenzenesulfonamide
CID 13117973
Methyl 2-[[2-(hydroxymethyl)phenyl]sulfonyl-methylamino]acetate
CID 11637625

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide (CID 81074458) is N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1cc(CO)ccc1F.
What is the InChIKey of N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
The InChIKey is GGARBJXUCATIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-3-18-7-6-14(2)19(16,17)12-8-10(9-15)4-5-11(12)13/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 81074458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).